(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium

C23H24FNO2 — CID 139088547

IUPAC(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
SMILESC[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.C[C@H]([NH3+])c1ccccc1
InChIInChI=1S/C15H13FO2.C8H11N/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-7(9)8-5-3-2-4-6-8/h2-10H,1H3,(H,17,18);2-7H,9H2,1H3/t10-;7-/m00/s1
InChIKeySXXYXEUZKYVLQA-DIQYCMFJSA-N
MW365.45 g/mol
LogP3.34
Rot. Bonds4

About (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium

(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium (PubChem CID 139088547) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
PubChem CID139088547
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
SMILESC[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.C[C@H]([NH3+])c1ccccc1
InChIInChI=1S/C15H13FO2.C8H11N/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-7(9)8-5-3-2-4-6-8/h2-10H,1H3,(H,17,18);2-7H,9H2,1H3/t10-;7-/m00/s1
InChIKeySXXYXEUZKYVLQA-DIQYCMFJSA-N
XLogP3.34
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439
2,6-diaminohexanoate;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 19765938
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium?
The IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium (CID 139088547) is (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium is C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.C[C@H]([NH3+])c1ccccc1.
What is the InChIKey of (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium?
The InChIKey is SXXYXEUZKYVLQA-DIQYCMFJSA-N. The full InChI is InChI=1S/C15H13FO2.C8H11N/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-7(9)8-5-3-2-4-6-8/h2-10H,1H3,(H,17,18);2-7H,9H2,1H3/t10-;7-/m00/s1.
What are the key properties of (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium?
(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium has a molecular weight of 365.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 139088547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).